4,6-dimethyl-1-(3-oxo-3-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 723674
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H24N6O2/c1-13-12-14(2)24(18(26)21-13)11-6-16(25)23-9-4-15(5-10-23)22-17-19-7-3-8-20-17/h3,7-8,12,15H,4-6,9-11H2,1-2H3,(H,19,20,22)
• InChIKey: YONQJNBZYUOEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(3-oxo-3-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{3-oxo-3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{3-oxo-3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.167882
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57448447
• LogD (pH = 7.4): -0.57128173
• Log P: -0.5712407
• 摩尔折射率: 100.9958 cm^3
• 极化性: 36.940975 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.97
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5